CAS RN: 218431-08-4
8-BroMo-6-chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260617 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS218431-08-4
- Purity/Analytical Methods: >99.0%
218431-08-4 / 8-bromo-6-chloro-9-(oxan-2-yl)purine
Basic Information
CAS
218431-08-4
Multi CAS
No
Molecular Formula
C10H10BrClN4O
Molecular Weight
317.570000
Exact Mass
315.972650
SMILES
C1CCOC(C1)N2C3=C(C(=NC=N3)Cl)N=C2Br
InChI
InChI=1S/C10H10BrClN4O/c11-10-15-7-8(12)13-5-14-9(7)16(10)6-3-1-2-4-17-6/h5-6H,1-4H2
InChIKey
ZRHRGBOVIJMVGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
66.87
TPSA
52.83
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
2.8
Consensus LogP
2.78
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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